[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C27H38O5Si — CID 53474899

IUPAC[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1cc2c(cc1OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C27H38O5Si/c1-16-17(2)26(32-33(8,9)27(3,4)5)20-14-23(29-7)22(28-6)13-19(20)25(16)18-10-11-21-24(12-18)31-15-30-21/h10-14,16-17,25-26H,15H2,1-9H3/t16-,17-,25-,26-/m1/s1
InChIKeyABNJSNDMFFMUCW-XBGJBJTKSA-N
MW470.68 g/mol
LogP6.91
Rot. Bonds5

About [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 53474899) has the molecular formula C27H38O5Si and a molecular weight of 470.68 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID53474899
Molecular FormulaC27H38O5Si
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1cc2c(cc1OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C27H38O5Si/c1-16-17(2)26(32-33(8,9)27(3,4)5)20-14-23(29-7)22(28-6)13-19(20)25(16)18-10-11-21-24(12-18)31-15-30-21/h10-14,16-17,25-26H,15H2,1-9H3/t16-,17-,25-,26-/m1/s1
InChIKeyABNJSNDMFFMUCW-XBGJBJTKSA-N
XLogP6.91
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(5R,6S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-6-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 11365662
4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 102066418
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554
(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
CID 10903863
[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene
CID 54532452
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 71658829
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 53474899) is [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is COc1cc2c(cc1OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ABNJSNDMFFMUCW-XBGJBJTKSA-N. The full InChI is InChI=1S/C27H38O5Si/c1-16-17(2)26(32-33(8,9)27(3,4)5)20-14-23(29-7)22(28-6)13-19(20)25(16)18-10-11-21-24(12-18)31-15-30-21/h10-14,16-17,25-26H,15H2,1-9H3/t16-,17-,25-,26-/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 470.68 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 53474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).